ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 140740
• Molecular Formular: C12H13BrN2O3S
• Molecular Mass: 345.21222
• Monoisotopic Mass: 343.98302529
• SMILES: CCOC(=O)C1=C(NC(=O)NC1c1cc(cs1)Br)C
• Canonical SMILES: CC1=C(C(NC(=O)N1)c1cc(cs1)Br)C(=O)OCC
• InChI: InChI=1S/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)8-4-7(13)5-19-8/h4-5,10H,3H2,1-2H3,(H2,14,15,17)
• InChIKey: YNWSWWUSPZNGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; 4-(4-Bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester; 4-(4-溴噻吩-2-基)-6-甲基-2-氧-1,2,3,4-四氢嘧啶-5-羧酸乙酯

Database IDs

• MDL Number: MFCD03883530
• PubChem SID: 162234980; 24884959
• PubChem CID: 16218211

CALCULATED PROPERTIES

• Acid pKa: 12.131002
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9219363
• LogD (pH = 7.4): 1.9219292
• Log P: 1.9219364
• Molar Refractivity: 75.9466 cm^3
• Polarizability: 28.884739 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212 °C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H13BrN2O3S

DETAILS

Sigma Aldrich - 668095

Packaging
1 g in glass bottle